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Chlorine in PDB 7i1e: Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment G03 From the F2X-Entry Screen in Orthorhombic Space Group

Enzymatic activity of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment G03 From the F2X-Entry Screen in Orthorhombic Space Group

All present enzymatic activity of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment G03 From the F2X-Entry Screen in Orthorhombic Space Group:
3.4.22.69;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment G03 From the F2X-Entry Screen in Orthorhombic Space Group, PDB code: 7i1e was solved by T.Barthel, L.S.Benz, J.Wollenhaupt, M.S.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.98 / 1.88
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.92, 99.59, 103.67, 90, 90, 90
R / Rfree (%) 21.6 / 24.6

Other elements in 7i1e:

The structure of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment G03 From the F2X-Entry Screen in Orthorhombic Space Group also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment G03 From the F2X-Entry Screen in Orthorhombic Space Group (pdb code 7i1e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment G03 From the F2X-Entry Screen in Orthorhombic Space Group, PDB code: 7i1e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7i1e

Go back to Chlorine Binding Sites List in 7i1e
Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment G03 From the F2X-Entry Screen in Orthorhombic Space Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment G03 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:28.7
occ:1.00
N A:GLN107 3.3 23.7 1.0
NE2 A:GLN110 3.3 22.4 1.0
CA A:ILE106 3.6 23.8 1.0
CG A:GLN110 3.8 25.1 1.0
CB A:ILE106 3.8 24.4 1.0
CB A:GLN110 3.9 26.6 1.0
C A:ILE106 3.9 24.7 1.0
CG2 A:ILE106 4.0 26.8 1.0
CD A:GLN110 4.0 27.3 1.0
CB A:GLN107 4.2 29.6 1.0
CG A:GLN107 4.2 31.9 1.0
CA A:GLN107 4.3 26.1 1.0
O A:GLN107 4.6 20.0 1.0
O A:ARG105 4.9 32.2 1.0
C A:GLN107 4.9 22.8 1.0
N A:ILE106 4.9 26.4 1.0

Chlorine binding site 2 out of 2 in 7i1e

Go back to Chlorine Binding Sites List in 7i1e
Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment G03 From the F2X-Entry Screen in Orthorhombic Space Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment G03 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:42.6
occ:1.00
O B:PRO52 3.5 33.3 1.0
N B:TYR54 3.6 40.9 1.0
CA B:ASN53 3.9 39.3 1.0
OD1 B:ASN53 4.2 43.4 1.0
CD2 B:TYR54 4.2 30.7 1.0
C B:ASN53 4.3 42.2 1.0
C B:PRO52 4.4 35.5 1.0
CB B:TYR54 4.6 38.6 1.0
N B:ASN53 4.6 35.5 1.0
CA B:TYR54 4.7 41.6 1.0
CG B:ASN53 4.8 47.0 1.0
CB B:ASN53 4.9 43.7 1.0
CG B:TYR54 4.9 32.2 1.0
N B:GLU55 4.9 48.9 1.0

Reference:

T.Barthel, J.Wollenhaupt, L.S.Benz, P.Reincke, L.Zhang, F.Lennartz, H.Tabermann, U.Mueller, A.Meente, R.Hilgenfeld, M.S.Weiss. Orthorhombic Sars-Cov-2 Main Protease Crystals Provide Higher Success Rate in Fragment Screening To Be Published.
Page generated: Sun Jul 13 02:54:11 2025

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